1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one

C31H43F2NO — CID 167509997

About 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one

1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one (PubChem CID 167509997) has the molecular formula C31H43F2NO and a molecular weight of 483.69 g/mol. Its IUPAC name is 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one
• PubChem CID: 167509997
• Molecular Formula: C31H43F2NO
• Molecular Weight: 483.69 g/mol
• Exact Mass: 483.33
• IUPAC Name: 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one
• SMILES: CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)N3CCc4cc(F)c(F)cc43)CCC12
• InChI: InChI=1S/C31H43F2NO/c1-30-15-4-3-6-21(30)9-11-23-24-12-10-22(31(24,2)16-13-25(23)30)7-5-8-29(35)34-17-14-20-18-26(32)27(33)19-28(20)34/h18-19,21-25H,3-17H2,1-2H3
• InChIKey: LMLDGDCECGXENL-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.69
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one?

The IUPAC name of 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one (CID 167509997) is 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one.

What is the SMILES notation for 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one?

The canonical SMILES for 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one is CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)N3CCc4cc(F)c(F)cc43)CCC12.

What is the InChIKey of 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one?

The InChIKey is LMLDGDCECGXENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2NO/c1-30-15-4-3-6-21(30)9-11-23-24-12-10-22(31(24,2)16-13-25(23)30)7-5-8-29(35)34-17-14-20-18-26(32)27(33)19-28(20)34/h18-19,21-25H,3-17H2,1-2H3.

What are the key properties of 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one?

1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one has a molecular weight of 483.69 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one is sourced from PubChem (CID 167509997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).